ChemSpider 2D Image | MFCD00588021 | C13H15NO

MFCD00588021

  • Molecular FormulaC13H15NO
  • Average mass201.264 Da
  • Monoisotopic mass201.115356 Da
  • ChemSpider ID669393

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2E)-3-Phenyl-1-(1-pyrrolidinyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-Phenyl-1-(1-pyrrolidinyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-Phényl-1-(1-pyrrolidinyl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-phenyl-1-(pyrrolidin-1-yl)prop-2-en-1-one
(E)-3-Phenyl-1-(pyrrolidino)-2-propen-1-one
1-[(2E)-3-phenyl-2-propenoyl]pyrrolidine
2-Propen-1-one, 3-phenyl-1-(1-pyrrolidinyl)-, (2E)- [ACD/Index Name]
3-Phenyl-1-pyrrolidin-1-yl-propenone
52438-21-8 [RN]
MFCD00588021
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/09000040 [DBID]
BAS 00851252 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 386.0±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 184.4±10.8 °C
Index of Refraction: 1.606
Molar Refractivity: 62.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.18
ACD/KOC (pH 5.5): 389.32
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.18
ACD/KOC (pH 7.4): 389.32
Polar Surface Area: 20 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 179.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.36E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000334 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  408.9
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1006.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.89E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.119E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -7.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9900
   Biowin2 (Non-Linear Model)     :   0.9904
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7222  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7677  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3724
   Biowin6 (MITI Non-Linear Model):   0.3111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6179
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0445 Pa (0.000334 mm Hg)
  Log Koa (Koawin est  ): 9.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.74E-005 
       Octanol/air (Koa) model:  0.00142 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00243 
       Mackay model           :  0.00536 
       Octanol/air (Koa) model:  0.102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.4109 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  47.0709 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.890 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.727 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00389 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3002
      Log Koc:  3.477 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.124 (BCF = 13.3)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  9.89E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.399E+005  hours   (3.499E+004 days)
    Half-Life from Model Lake : 9.162E+006  hours   (3.818E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00817         4.73         1000       
   Water     17.7            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.116           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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